ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate

C13H14F2O2 — CID 135084602

IUPACethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C=C(F)F)cc1
InChIInChI=1S/C13H14F2O2/c1-2-17-13(16)8-7-10-3-5-11(6-4-10)9-12(14)15/h3-6,9H,2,7-8H2,1H3
InChIKeyNQDFRFLNGFUVMX-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.42
Rot. Bonds5

About ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate

ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate (PubChem CID 135084602) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate
PubChem CID135084602
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C=C(F)F)cc1
InChIInChI=1S/C13H14F2O2/c1-2-17-13(16)8-7-10-3-5-11(6-4-10)9-12(14)15/h3-6,9H,2,7-8H2,1H3
InChIKeyNQDFRFLNGFUVMX-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
3-Phenylpropyl acetate
CID 31226
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964
Hexyl phenylacetate
CID 221691

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate (CID 135084602) is ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C=C(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate?
The InChIKey is NQDFRFLNGFUVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-2-17-13(16)8-7-10-3-5-11(6-4-10)9-12(14)15/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate?
ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate has a molecular weight of 240.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate is sourced from PubChem (CID 135084602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).